1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

C21H27N3O4S — CID 3162873

IUPAC1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1C
InChIInChI=1S/C21H27N3O4S/c1-3-28-20-8-7-19(14-16(20)2)29(26,27)24-12-9-17(10-13-24)21(25)23-15-18-6-4-5-11-22-18/h4-8,11,14,17H,3,9-10,12-13,15H2,1-2H3,(H,23,25)
InChIKeyDKDYROQNGJFIMC-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.51
Rot. Bonds7

About 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 3162873) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
PubChem CID3162873
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1C
InChIInChI=1S/C21H27N3O4S/c1-3-28-20-8-7-19(14-16(20)2)29(26,27)24-12-9-17(10-13-24)21(25)23-15-18-6-4-5-11-22-18/h4-8,11,14,17H,3,9-10,12-13,15H2,1-2H3,(H,23,25)
InChIKeyDKDYROQNGJFIMC-UHFFFAOYSA-N
XLogP2.51
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (CID 3162873) is 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is DKDYROQNGJFIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-28-20-8-7-19(14-16(20)2)29(26,27)24-12-9-17(10-13-24)21(25)23-15-18-6-4-5-11-22-18/h4-8,11,14,17H,3,9-10,12-13,15H2,1-2H3,(H,23,25).
What are the key properties of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 3162873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).